1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

C16H29N5OS — CID 97099835

IUPAC1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCN1CCN([C@@H](C)CNC(=O)NCCc2csc(C)n2)CC1
InChIInChI=1S/C16H29N5OS/c1-4-20-7-9-21(10-8-20)13(2)11-18-16(22)17-6-5-15-12-23-14(3)19-15/h12-13H,4-11H2,1-3H3,(H2,17,18,22)/t13-/m0/s1
InChIKeyAEXLDAVSKUKEQY-ZDUSSCGKSA-N
MW339.51 g/mol
LogP1.32
Rot. Bonds7

About 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 97099835) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID97099835
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCCN1CCN([C@@H](C)CNC(=O)NCCc2csc(C)n2)CC1
InChIInChI=1S/C16H29N5OS/c1-4-20-7-9-21(10-8-20)13(2)11-18-16(22)17-6-5-15-12-23-14(3)19-15/h12-13H,4-11H2,1-3H3,(H2,17,18,22)/t13-/m0/s1
InChIKeyAEXLDAVSKUKEQY-ZDUSSCGKSA-N
XLogP1.32
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95133792
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-2-pyrrolidin-1-ylpropyl]urea
CID 95131912
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934024
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023
1-[(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94029075
1-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94029050
(2S)-N-[(2S)-butan-2-yl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]propanamide
CID 95590660
3-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038535
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94181927
1-[(2R)-2-(dimethylamino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95134341
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (CID 97099835) is 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is CCN1CCN([C@@H](C)CNC(=O)NCCc2csc(C)n2)CC1.
What is the InChIKey of 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is AEXLDAVSKUKEQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-4-20-7-9-21(10-8-20)13(2)11-18-16(22)17-6-5-15-12-23-14(3)19-15/h12-13H,4-11H2,1-3H3,(H2,17,18,22)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 339.51 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 97099835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).